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BDBM50145918 CHEMBL3763993

SMILES: CN1CCCN(Cc2ccc(CN)cc2)CC1

InChI Key: InChIKey=AQLZGQUKWNQYPH-UHFFFAOYSA-N

Data: 2 IC50  2 Kd

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50145918   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Choline kinase alpha


(Homo sapiens (Human))
BDBM50145918
PNG
(CHEMBL3763993)
Show SMILES CN1CCCN(Cc2ccc(CN)cc2)CC1
Show InChI InChI=1S/C14H23N3/c1-16-7-2-8-17(10-9-16)12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-12,15H2,1H3
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Article
PubMed
n/an/an/a 1.32E+5n/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay


J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein arginine N-methyltransferase 6


(Homo sapiens (Human))
BDBM50145918
PNG
(CHEMBL3763993)
Show SMILES CN1CCCN(Cc2ccc(CN)cc2)CC1
Show InChI InChI=1S/C14H23N3/c1-16-7-2-8-17(10-9-16)12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-12,15H2,1H3
PDB

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PC sid
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Article
PubMed
n/an/a 2.40E+4n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-...


J Med Chem 59: 1176-83 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01772
BindingDB Entry DOI: 10.7270/Q2SF2Z11
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50145918
PNG
(CHEMBL3763993)
Show SMILES CN1CCCN(Cc2ccc(CN)cc2)CC1
Show InChI InChI=1S/C14H23N3/c1-16-7-2-8-17(10-9-16)12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-12,15H2,1H3
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PC cid
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Article
PubMed
n/an/an/a 4.90E+5n/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to carbonic anhydrase2 (unknown origin) by surface plasmon resonance assay


J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))
BDBM50145918
PNG
(CHEMBL3763993)
Show SMILES CN1CCCN(Cc2ccc(CN)cc2)CC1
Show InChI InChI=1S/C14H23N3/c1-16-7-2-8-17(10-9-16)12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-12,15H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 8.70E+4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...


J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)